[5-[7-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone

C32H6F10N4O2S4 — CID 169314038

IUPAC[5-[7-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESO=C(c1ncc(-c2nc3cc4cc5sc(-c6cnc(C(=O)c7c(F)c(F)c(F)c(F)c7F)s6)nc5cc4cc3s2)s1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C32H6F10N4O2S4/c33-17-15(18(34)22(38)25(41)21(17)37)27(47)31-43-5-13(51-31)29-45-9-1-7-3-12-10(2-8(7)4-11(9)49-29)46-30(50-12)14-6-44-32(52-14)28(48)16-19(35)23(39)26(42)24(40)20(16)36/h1-6H
InChIKeyLHEUQAPDLXEDIG-UHFFFAOYSA-N
MW796.67 g/mol
LogP10.16
Rot. Bonds6

About [5-[7-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone

[5-[7-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (PubChem CID 169314038) has the molecular formula C32H6F10N4O2S4 and a molecular weight of 796.67 g/mol. Its IUPAC name is [5-[7-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.

Molecular Properties

Compound Name[5-[7-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
PubChem CID169314038
Molecular FormulaC32H6F10N4O2S4
Molecular Weight796.67 g/mol
Exact Mass795.92
IUPAC Name[5-[7-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESO=C(c1ncc(-c2nc3cc4cc5sc(-c6cnc(C(=O)c7c(F)c(F)c(F)c(F)c7F)s6)nc5cc4cc3s2)s1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C32H6F10N4O2S4/c33-17-15(18(34)22(38)25(41)21(17)37)27(47)31-43-5-13(51-31)29-45-9-1-7-3-12-10(2-8(7)4-11(9)49-29)46-30(50-12)14-6-44-32(52-14)28(48)16-19(35)23(39)26(42)24(40)20(16)36/h1-6H
InChIKeyLHEUQAPDLXEDIG-UHFFFAOYSA-N
XLogP10.16
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.67
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[7-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The IUPAC name of [5-[7-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (CID 169314038) is [5-[7-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.
What is the SMILES notation for [5-[7-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The canonical SMILES for [5-[7-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is O=C(c1ncc(-c2nc3cc4cc5sc(-c6cnc(C(=O)c7c(F)c(F)c(F)c(F)c7F)s6)nc5cc4cc3s2)s1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [5-[7-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The InChIKey is LHEUQAPDLXEDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H6F10N4O2S4/c33-17-15(18(34)22(38)25(41)21(17)37)27(47)31-43-5-13(51-31)29-45-9-1-7-3-12-10(2-8(7)4-11(9)49-29)46-30(50-12)14-6-44-32(52-14)28(48)16-19(35)23(39)26(42)24(40)20(16)36/h1-6H.
What are the key properties of [5-[7-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
[5-[7-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone has a molecular weight of 796.67 g/mol, XLogP of 10.16, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[7-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is sourced from PubChem (CID 169314038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).